2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid

C23H22F3NO3 — CID 3906528

IUPAC2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2C(F)(F)F)[nH]c2ccc(OC3CCCCC3)cc12
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)19-9-5-4-8-16(19)22-18(13-21(28)29)17-12-15(10-11-20(17)27-22)30-14-6-2-1-3-7-14/h4-5,8-12,14,27H,1-3,6-7,13H2,(H,28,29)
InChIKeyWXSDZYILQBQKDM-UHFFFAOYSA-N
MW417.43 g/mol
LogP6.19
Rot. Bonds5

About 2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid

2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid (PubChem CID 3906528) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid
PubChem CID3906528
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2C(F)(F)F)[nH]c2ccc(OC3CCCCC3)cc12
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)19-9-5-4-8-16(19)22-18(13-21(28)29)17-12-15(10-11-20(17)27-22)30-14-6-2-1-3-7-14/h4-5,8-12,14,27H,1-3,6-7,13H2,(H,28,29)
InChIKeyWXSDZYILQBQKDM-UHFFFAOYSA-N
XLogP6.19
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid (CID 3906528) is 2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid is O=C(O)Cc1c(-c2ccccc2C(F)(F)F)[nH]c2ccc(OC3CCCCC3)cc12.
What is the InChIKey of 2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid?
The InChIKey is WXSDZYILQBQKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c24-23(25,26)19-9-5-4-8-16(19)22-18(13-21(28)29)17-12-15(10-11-20(17)27-22)30-14-6-2-1-3-7-14/h4-5,8-12,14,27H,1-3,6-7,13H2,(H,28,29).
What are the key properties of 2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid?
2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid has a molecular weight of 417.43 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyloxy-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3906528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).